N-[5-(dimethylamino)-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide

C20H23N5O3S2 — CID 11212985

IUPACN-[5-(dimethylamino)-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCN(C)c1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C20H23N5O3S2/c1-24(2)14-9-10-15(20(26)25-11-4-3-5-12-25)17(13-14)23-30(27,28)18-8-6-7-16-19(18)22-29-21-16/h6-10,13,23H,3-5,11-12H2,1-2H3
InChIKeySKACFKKWYUWVOW-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.18
Rot. Bonds5

About N-[5-(dimethylamino)-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[5-(dimethylamino)-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 11212985) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[5-(dimethylamino)-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[5-(dimethylamino)-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID11212985
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC NameN-[5-(dimethylamino)-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCN(C)c1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C20H23N5O3S2/c1-24(2)14-9-10-15(20(26)25-11-4-3-5-12-25)17(13-14)23-30(27,28)18-8-6-7-16-19(18)22-29-21-16/h6-10,13,23H,3-5,11-12H2,1-2H3
InChIKeySKACFKKWYUWVOW-UHFFFAOYSA-N
XLogP3.18
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-(piperidin-1-ylcarbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 1098327
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-bromobenzoyl]-piperidine
CID 9913081
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-(1-pyrrolo)-benzoyl]-piperidine
CID 11202178
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-chlorobenzoyl]-2-methylpiperidine
CID 11259485
N-[4-bromo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 11271596
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-nitrobenzoyl]-piperidine
CID 11316813
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-iodobenzoyl]-piperidine
CID 11353036
N-[5-fluoro-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 11362153
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]naphthoyl]-piperidine
CID 11362975
2-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-4-chloro-N-methyl-N-(phenylmethyl)-benzamide
CID 11363465
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-ethylbenzoyl]-piperidine
CID 11396307
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-6-chlorobenzoyl]-piperidine
CID 11430523

Frequently Asked Questions

What is the IUPAC name of N-[5-(dimethylamino)-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[5-(dimethylamino)-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 11212985) is N-[5-(dimethylamino)-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[5-(dimethylamino)-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[5-(dimethylamino)-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is CN(C)c1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1.
What is the InChIKey of N-[5-(dimethylamino)-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is SKACFKKWYUWVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-24(2)14-9-10-15(20(26)25-11-4-3-5-12-25)17(13-14)23-30(27,28)18-8-6-7-16-19(18)22-29-21-16/h6-10,13,23H,3-5,11-12H2,1-2H3.
What are the key properties of N-[5-(dimethylamino)-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[5-(dimethylamino)-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 445.57 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dimethylamino)-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 11212985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).